CID 439444

1d-myo-inositol 1,4-bisphosphate

Structural Information

Molecular Formula
C6H14O12P2
SMILES
[C@H]1([C@H](C([C@H]([C@H](C1OP(=O)(O)O)O)O)OP(=O)(O)O)O)O
InChI
InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3-,4+,5?,6?/m1/s1
InChIKey
PELZSPZCXGTUMR-MBEOBJKWSA-N
Compound name
[(2R,3R,5R,6S)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

64
References

177
Patents

339.99606 Da
Monoisotopic Mass

-5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.00334 164.4
[M+Na]+ 362.98528 168.1
[M-H]- 338.98878 155.2
[M+NH4]+ 358.02988 159.5
[M+K]+ 378.95922 169.3
[M+H-H2O]+ 322.99332 155.7
[M+HCOO]- 384.99426 184.8
[M+CH3COO]- 399.00991 194.2
[M+Na-2H]- 360.97073 163.9
[M]+ 339.99551 163.1
[M]- 339.99661 163.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe